1-[2-bromo-4-(4-fluorophenoxy)phenyl]-2-(1H-1,2,4-triazol-5-yl)ethanol

C16H13BrFN3O2 — CID 70351153

IUPAC1-[2-bromo-4-(4-fluorophenoxy)phenyl]-2-(1H-1,2,4-triazol-5-yl)ethanol
SMILESOC(Cc1ncn[nH]1)c1ccc(Oc2ccc(F)cc2)cc1Br
InChIInChI=1S/C16H13BrFN3O2/c17-14-7-12(23-11-3-1-10(18)2-4-11)5-6-13(14)15(22)8-16-19-9-20-21-16/h1-7,9,15,22H,8H2,(H,19,20,21)
InChIKeyZYVXBBFJLNATPX-UHFFFAOYSA-N
MW378.20 g/mol
LogP3.77
Rot. Bonds5

About 1-[2-bromo-4-(4-fluorophenoxy)phenyl]-2-(1H-1,2,4-triazol-5-yl)ethanol

1-[2-bromo-4-(4-fluorophenoxy)phenyl]-2-(1H-1,2,4-triazol-5-yl)ethanol (PubChem CID 70351153) has the molecular formula C16H13BrFN3O2 and a molecular weight of 378.20 g/mol. Its IUPAC name is 1-[2-bromo-4-(4-fluorophenoxy)phenyl]-2-(1H-1,2,4-triazol-5-yl)ethanol.

Molecular Properties

Compound Name1-[2-bromo-4-(4-fluorophenoxy)phenyl]-2-(1H-1,2,4-triazol-5-yl)ethanol
PubChem CID70351153
Molecular FormulaC16H13BrFN3O2
Molecular Weight378.20 g/mol
Exact Mass377.02
IUPAC Name1-[2-bromo-4-(4-fluorophenoxy)phenyl]-2-(1H-1,2,4-triazol-5-yl)ethanol
SMILESOC(Cc1ncn[nH]1)c1ccc(Oc2ccc(F)cc2)cc1Br
InChIInChI=1S/C16H13BrFN3O2/c17-14-7-12(23-11-3-1-10(18)2-4-11)5-6-13(14)15(22)8-16-19-9-20-21-16/h1-7,9,15,22H,8H2,(H,19,20,21)
InChIKeyZYVXBBFJLNATPX-UHFFFAOYSA-N
XLogP3.77
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.20
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(4-fluorophenoxy)phenyl]-2-(1H-1,2,4-triazol-5-yl)ethanol?
The IUPAC name of 1-[2-bromo-4-(4-fluorophenoxy)phenyl]-2-(1H-1,2,4-triazol-5-yl)ethanol (CID 70351153) is 1-[2-bromo-4-(4-fluorophenoxy)phenyl]-2-(1H-1,2,4-triazol-5-yl)ethanol.
What is the SMILES notation for 1-[2-bromo-4-(4-fluorophenoxy)phenyl]-2-(1H-1,2,4-triazol-5-yl)ethanol?
The canonical SMILES for 1-[2-bromo-4-(4-fluorophenoxy)phenyl]-2-(1H-1,2,4-triazol-5-yl)ethanol is OC(Cc1ncn[nH]1)c1ccc(Oc2ccc(F)cc2)cc1Br.
What is the InChIKey of 1-[2-bromo-4-(4-fluorophenoxy)phenyl]-2-(1H-1,2,4-triazol-5-yl)ethanol?
The InChIKey is ZYVXBBFJLNATPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN3O2/c17-14-7-12(23-11-3-1-10(18)2-4-11)5-6-13(14)15(22)8-16-19-9-20-21-16/h1-7,9,15,22H,8H2,(H,19,20,21).
What are the key properties of 1-[2-bromo-4-(4-fluorophenoxy)phenyl]-2-(1H-1,2,4-triazol-5-yl)ethanol?
1-[2-bromo-4-(4-fluorophenoxy)phenyl]-2-(1H-1,2,4-triazol-5-yl)ethanol has a molecular weight of 378.20 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(4-fluorophenoxy)phenyl]-2-(1H-1,2,4-triazol-5-yl)ethanol is sourced from PubChem (CID 70351153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).